Will dpgen judge whether the electronic step converges to the set precision? #1154
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AnguseZhang
chunweizhu
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When dpgen performs vasp single-point calculation, will it check whether the calculation result reaches the accuracy set on INCAR? Because when the ion deviation is large, the electronic step cannot converge to the set accuracy. |
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Answered by
AnguseZhang
Mar 16, 2023
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DP-GEN
usesdpdata
to read data from VASP calculations, and those frames which do not reach the expected accuracy will not be collected.